Information card for entry 4344562

Structure parameters

• Formula: C18 H32 Cl2 N6 O9 S2 Zn
• Calculated formula: C18 H32 Cl2 N6 O9 S2 Zn
• SMILES: C1C[NH]2CCC[N]34CC[NH]5CCC[N]61Cc1[n](ccs1)[Zn]2456[n]1c(C3)scc1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O
• Title of publication: Cyclams with Ambidentate Methylthiazolyl Pendants for Stable, Inert, and Selective Cu(II) Coordination.
• Authors of publication: Rodríguez-Rodríguez, Aurora; Halime, Zakaria; Lima, Luís M P; Beyler, Maryline; Deniaud, David; Le Poul, Nicolas; Delgado, Rita; Platas-Iglesias, Carlos; Patinec, Véronique; Tripier, Raphaël
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 2
• Pages of publication: 619 - 632
• a: 9.7814 ± 0.0002 Å
• b: 16.8871 ± 0.0004 Å
• c: 16.9644 ± 0.0004 Å
• α: 75.406 ± 0.002°
• β: 79.394 ± 0.002°
• γ: 89.335 ± 0.002°
• Cell volume: 2663.65 ± 0.11 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No